TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.567 | Formula: C22H31N3S
H donors: 1 H acceptors: 0 LogP: 5.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNc1ccc(cc1)SCCCN1CCN(CC1)c1ccccc1C
InChi: 1S/C22H31N3S/c1-3-23-20-9-11-21(12-10-20)26-18-6-13-24-14-16-25(17-15-24)22-8-5-4-7-19(22)2/h4-5,7-12,23H,3,6,13-18H2,1-2H3
InChiKey: NYIOORURWCMYTP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0076	0.0076
Brugia malayi	beta-lactamase	0.0035	0.0486	0.0679
Entamoeba histolytica	kinesin, putative	0.0081	0.1225	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0076	0.0076
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0486	1
Echinococcus granulosus	RUN	0.002	0.0238	0.0238
Schistosoma mansoni	rab6-interacting	0.002	0.0238	0.0274
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0076	0.0106
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0881	0.1014
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0028	0.0028
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0076	0.0087
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0371	0.0518
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0076	0.0087
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0076	0.0106
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0486	0.1289
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0486	0.1289
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0076	0.0106
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0076	0.0076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0076	0.0106
Schistosoma mansoni	polycystin 1-related	0.002	0.0238	0.0274
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0486	0.0679
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Leishmania major	hypothetical protein, conserved	0.0035	0.0486	0.5186
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0486	0.0679
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.002	0.0238	0.0274
Brugia malayi	beta-lactamase family protein	0.0035	0.0486	0.0679
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0076	0.0087
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0371	0.0518
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0076	0.0087
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0238	0.0238
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0031	0.0043
Toxoplasma gondii	kinesin motor domain-containing protein	0.0081	0.1225	1
Echinococcus multilocularis	dnaJ subfamily B	0.0401	0.6402	0.6402
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0238	0.0238
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0028	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0076	0.0106
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0486	0.5186
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0076	0.0106
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0486	1
Loa Loa (eye worm)	runx1	0.0056	0.0824	0.1151
Schistosoma mansoni	coup transcription factor	0.001	0.0076	0.0087
Schistosoma mansoni	loxhd1	0.002	0.0238	0.0274
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0076	0.0076
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0486	0.056
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0056	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0486	1
Loa Loa (eye worm)	cytochrome P450	0.0007	0.0031	0.0043
Schistosoma mansoni	rab6-interacting	0.002	0.0238	0.0274
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0486	0.1289
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0076	0.0106
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0081	0.1225	0.1711
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0076	0.0106
Brugia malayi	Doublecortin family protein	0.002	0.0238	0.0332
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0486	0.0486
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0238	0.0332
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0056	0.0056
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0076	0.0106
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Plasmodium vivax	kinesin-5	0.0081	0.1225	1
Leishmania major	cytochrome p450-like protein	0.0016	0.0175	0.1633
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0076	0.0076
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0076	0.0076
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0486	0.056
Brugia malayi	ecdysteroid receptor	0.001	0.0076	0.0106
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0238	0.0238
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0175	0.0244
Echinococcus granulosus	cpg binding protein	0.003	0.0397	0.0397
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0486	0.0679
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0076	0.0087
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0486	0.1289
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0076	0.0106
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0238	0.0238
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0076	0.0106
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0028	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0076	0.0106
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0486	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0076	0.0106
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0076	0.0106
Echinococcus granulosus	cytochrome P450 2K1	0.0007	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Echinococcus multilocularis	Protein lozenge	0.0056	0.0824	0.0824
Onchocerca volvulus		0.002	0.0238	0.0229
Brugia malayi	cytochrome P450	0.0007	0.0031	0.0043
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0909	0.2485
Giardia lamblia	Kinesin-5	0.0081	0.1225	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0238	0.0332
Brugia malayi	hypothetical protein	0.002	0.0238	0.0332
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0175	0.0244
Brugia malayi	beta-lactamase family protein	0.0035	0.0486	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0082
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0076	0.0076
Plasmodium falciparum	kinesin-5	0.0081	0.1225	1
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0343	0.0479
Schistosoma mansoni	cpg binding protein	0.003	0.0397	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Schistosoma mansoni	hypothetical protein	0.0543	0.869	1
Echinococcus granulosus	dnaJ subfamily B	0.0401	0.6402	0.6402
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0076	0.0087
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0486	1
Onchocerca volvulus		0.0448	0.7163	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0028	0.0028
Schistosoma mansoni	cytochrome P450	0.0007	0.0031	0.0036
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0076	0.0106
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0175	0.0244
Brugia malayi	nuclear hormone receptor	0.001	0.0076	0.0106
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0016	0.0175	0.1633
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0238	0.0238
Schistosoma mansoni	hypothetical protein	0.0401	0.6402	0.7367
Schistosoma mansoni	kinesin eg-5	0.0081	0.1225	0.141
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0076	0.0087
Onchocerca volvulus		0.0035	0.0486	0.0579
Brugia malayi	hypothetical protein	0.0448	0.7163	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0778	0.6255
Schistosoma mansoni	cpg binding protein	0.003	0.0397	0.0457
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0486	1
Brugia malayi	hypothetical protein	0.002	0.0238	0.0332
Onchocerca volvulus		0.0035	0.0486	0.0579
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0076	0.0106
Echinococcus multilocularis	cpg binding protein	0.003	0.0397	0.0397
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.0819	0.0819
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0076	0.0087
Schistosoma mansoni	cpg binding protein	0.0028	0.0371	0.0427
Schistosoma mansoni	lipoxygenase	0.0056	0.0819	0.0942
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0909	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.7163	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0909	0.735
Onchocerca volvulus		0.0028	0.0371	0.0416
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0076	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0076	0.0106
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0486	0.0486
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0486	0.1289
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0028	0.0033
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0076	0.0076
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0909	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.3563	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0076	0.0087
Brugia malayi	Kinesin motor domain containing protein	0.0081	0.1225	0.1711
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0076	0.0087
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0076	0.0087
Mycobacterium ulcerans	lipase LipD	0.0035	0.0486	0.5186
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0909	1
Brugia malayi	steroid hormone receptor	0.001	0.0076	0.0106
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0343	0.0479
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0076	0.0106
Echinococcus multilocularis		0.0007	0.0031	0.0031
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0054	0.0076
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0175	0.0244
Trypanosoma brucei	cytochrome P450, putative	0.0016	0.0175	0.315
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0076	0.0087
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0076	0.0106
Brugia malayi	nuclear receptor NHR-88	0.001	0.0076	0.0106
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0076	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0448	0.7163	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0076	0.0076
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0076	0.0106
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0076	0.0076
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0175	0.315
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0486	0.5186
Trichomonas vaginalis	esterase, putative	0.0035	0.0486	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0486	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0486	0.5186
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0486	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0909	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0486	0.1289
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0486	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0076	0.0076
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0909	0.0909
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0076	0.0076
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0486	0.5186
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0486	0.0679
Echinococcus multilocularis	kinesin family 1	0.0624	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0076	0.0106
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0486	0.1289
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0486	0.1289
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0076	0.0076
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0909	0.1046
Onchocerca volvulus		0.0035	0.0486	0.0579
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0909	0.1046
Echinococcus multilocularis	RUN	0.002	0.0238	0.0238
Schistosoma mansoni	lozenge	0.0056	0.0824	0.0949
Onchocerca volvulus		0.002	0.0238	0.0229
Loa Loa (eye worm)	hypothetical protein	0.001	0.0076	0.0106
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0486	0.2515
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0486	0.1289
Loa Loa (eye worm)	hypothetical protein	0.002	0.0238	0.0332
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0056	0.0056
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0076	0.0106
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0486	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0486	0.3811
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0486	0.1289
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0076	0.0076
Loa Loa (eye worm)	CYP4Cod1	0.0016	0.0175	0.0244
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0076	0.0106
Schistosoma mansoni	hypothetical protein	0.0007	0.0031	0.0036
Schistosoma mansoni	lipoxygenase	0.002	0.0238	0.0274
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0175	0.315
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.0819	0.0819

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 48.65 %	Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv	ChEMBL.	17234413

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 454116